4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 684400
• 分子式: C17H21ClFN3O3
• 平均质量: 369.8183432
• 单一同位素质量: 369.12554745
• SMILES: N1(C(CC(=O)N2CCOCC2)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCOCC1)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H21ClFN3O3/c18-13-2-1-3-14(19)12(13)11-22-5-4-20-17(24)15(22)10-16(23)21-6-8-25-9-7-21/h1-3,15H,4-11H2,(H,20,24)
• InChIKey: BSVXPUPYCQPTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-chloro-6-fluorobenzyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.740627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6350045
• LogD (pH = 7.4): 0.7320461
• Log P: 0.7334424
• 摩尔折射率: 91.6758 cm^3
• 极化性: 35.42383 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4